Strong ferroelectric polarization of CH3NH3GeI3 with high-absorption and mobility transport anisotropy: theoretical study

Zhao, Yu‐Qing; Liu, Biao; Yu, Zhuo‐Liang; Ma, Jianmin; Wan, Qiang; He, Peng-Bin; Cai, Meng‐Qiu

doi:10.1039/c7tc01166k

Cited by 103 publications

(57 citation statements)

References 59 publications

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“…Similarly, the bandgaps of 0.89 eV (PBEsol) and 1.1.17-1.61 eV (PBE) (Lu et al, 2016;Sun P.-P. et al, 2016;Zhao Y.-Q. et al, 2017) were reported for CH 3 NH 3 GeI 3 , and those of the hybrid functional range from 1.70 to 2.04 eV (Sun P.-P. et al, 2016;Zhao Y.-Q. et al, 2017), whereas the experimental value for which is 1.90 eV (Stoumpos et al, 2015).…”

Section: Optical Propertiesmentioning

confidence: 65%

“…For example, the reported PBE bandgap for Cs 2 AgInCl 6 is 0.95 eV (Kumar et al, 2020), compared to the experimental value of 3.3 eV (Volonakis et al, 2017). Similarly, the bandgaps of 0.89 eV (PBEsol) and 1.1.17-1.61 eV (PBE) (Lu et al, 2016;Sun P.-P. et al, 2016;Zhao Y.-Q. et al, 2017) were reported for CH 3 NH 3 GeI 3 , and those of the hybrid functional range from 1.70 to 2.04 eV (Sun P.-P. et al, 2016;Zhao Y.-Q.…”

Section: Optical Propertiesmentioning

confidence: 95%

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The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Varadwaj

Marques

2020

Front. Chem.

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A-Site doping with alkali ions, and/or metal substitution at the B and B ′-sites, are among the key strategies in the innovative development of A 2 BB ′ X 6 halide double perovskite semiconducting materials for application in energy and device technologies. To this end, we have investigated an intriguing series of five halide-based non-toxic systems, A 2 AgRhCl 6 (A = Li, Na, K, Rb, and Cs), using density functional theory at the SCAN-rVV10 level. The lattice stability and bonding properties emanating from this study of A 2 AgRhCl 6 matched well with those that have already been synthesized, characterized and discussed [viz. Cs 2 AgBiX 6 (X = Cl, Br)]. Exploration of traditional and recently proposed tolerance factors has enabled us to identify A 2 AgRhCl 6 (A = K, Rb and Cs) as stable double perovskites. The band structure and density of states calculations suggested that the electronic transition from the top of the valence band [Cl(3p)+Rh(4d)] to the bottom of the conduction band [(Cl(3p)+Rh(4d)] is inherently direct at the X-point of the first Brillouin zone. The (non-spin polarized) bandgap of these materials was found in the range 0.57-0.65 eV with SCAN-rVV10, which were substantially smaller than those computed with hybrid HSE06 and PBE0, and quasi-particle GW methods. This, together with the appreciable refractive index and high absorption coefficient in the region covering the range 1.0-4.5 eV, enabled us to demonstrate that A 2 AgRhCl 6 (A = K, Rb, and Cs) are likely candidate materials for photoelectric applications. The results of our phonon calculations at the harmonic level suggested that the Cs 2 AgRhCl 6 is the only system that is dynamically stable (no imaginary frequencies found around the high symmetry lines of the reciprocal lattice), although the elastic moduli properties suggested all five systems examined are mechanically stable. Keywords: A 2 AgRhCl 6 halide double perovskites, first-principles studies, optoelectronic properties, geometrical, dynamical and mechanical stabilities, DOS and band structures Varadwaj and Marques Stable Halide Double Perovskites

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Section: Optical Propertiesmentioning

confidence: 65%

Section: Optical Propertiesmentioning

confidence: 95%

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Varadwaj

Marques

2020

Front. Chem.

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“…Next, we examine the influence of incorporated HS layer on the crystallinity in MAPbI 3 films using X‐ray diffractometry (XRD) and the results are displayed in Figure e. For MAPbI 3 prepared on HS/TiO 2 films, we observe a resembling crystal structure to that on bare TiO 2 with the (110), (220), and (310) diffraction peaks occurring at 14.1°, 28.2°, and 31.8°, respectively, in consistence with the major lattice structure of CH 3 NH 3 PbI 3 . All XRD peaks become intensified and sharper in the HS‐containing sample.…”

Section: Photovoltaic Device Parameters Of the Best Mapbi3 Solar Cellmentioning

confidence: 97%

A Biopolymer Heparin Sodium Interlayer Anchoring TiO₂ and MAPbI₃ Enhances Trap Passivation and Device Stability in Perovskite Solar Cells

et al. 2018

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Traps in the photoactive layer or interface can critically influence photovoltaic device characteristics and stabilities. Here, traps passivation and retardation on device degradation for methylammonium lead trihalide (MAPbI ) perovskite solar cells enabled by a biopolymer heparin sodium (HS) interfacial layer is investigated. The incorporated HS boosts the power conversion efficiency from 17.2 to 20.1% with suppressed hysteresis and Shockley-Read-Hall recombination, which originates primarily from the passivation of traps near the interface between the perovskites and the TiO cathode. The incorporation of an HS interfacial layer also leads to a considerable retardation of device degradation, by which 85% of the initial performance is maintained after 70 d storage in ambient environment. Aided by density functional theory calculations, it is found that the passivation of MAPbI and TiO surfaces by HS occurs through the interactions of the functional groups (COO , SO , or Na ) in HS with undersaturated Pb and I ions in MAPbI and Ti in TiO . This work demonstrates a highly viable and facile interface strategy using biomaterials to afford high-performance and stable perovskite solar cells.

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“…105 Spin–orbit coupling effects were not considered here as they have been shown to be negligible in germanium-based hybrid perovskites. 58,59 The Brillouin zone and the high symmetry points used to generate band structures are taken from the handbook of Bradley and Cracknell. 106 The optical absorption spectrum was computed by using the transversal approximation and PAW method, which sums the absorption spectra over all direct valence band (VB)-to-conduction band (CB) transitions and therefore ignores indirect and intraband absorption, which, despite ignoring excitonic effects, has given reasonable optical absorption spectra 70,93−98 and revealed if transitions are symmetry-allowed.…”

Section: Computational Methodsmentioning

confidence: 99%

Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH₃NH₃GeI₃ for Photovoltaic Applications

Umadevi

Watson

2019

ACS Omega

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Lead-free organic–inorganic halide perovskites have gained much attention as nontoxic alternatives to CH 3 NH 3 PbI 3 in next-generation solar cells. In this study, we have examined the geometric and electronic properties of methylammonium germanium iodide CH 3 NH 3 GeI 3 using density functional theory. Identifying a suitable functional to accurately model the germanium halide perovskites is crucial to allow the theoretical investigation for tuning the optoelectronic properties. The performance of various functionals (PBE, PBE+D3, PBEsol, PBEsol+D3, HSE06, and HSE06+D3) has been evaluated for modelling the structure and properties. The calculation of electronic properties was further refined by using the quasiparticle GW method on the optimized geometries, and that has an excellent agreement with the experiment. We report from our GW calculations that the characteristic of the density of states for CH 3 NH 3 GeI 3 resembles the density of states for CH 3 NH 3 PbI 3 and the effective masses of the charge carriers of CH 3 NH 3 GeI 3 are comparable to the effective masses of CH 3 NH 3 PbI 3 as well as silicon used in commercially available solar cells.

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Strong ferroelectric polarization of CH₃NH₃GeI₃ with high-absorption and mobility transport anisotropy: theoretical study

Abstract: The sub-band gap absorption in the ferroelectric lead-free hybrid perovskite.

Cited by 103 publications

References 59 publications

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

A Biopolymer Heparin Sodium Interlayer Anchoring TiO₂ and MAPbI₃ Enhances Trap Passivation and Device Stability in Perovskite Solar Cells

Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH₃NH₃GeI₃ for Photovoltaic Applications

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Strong ferroelectric polarization of CH3NH3GeI3 with high-absorption and mobility transport anisotropy: theoretical study

Abstract: The sub-band gap absorption in the ferroelectric lead-free hybrid perovskite.

Cited by 103 publications

References 59 publications

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

A Biopolymer Heparin Sodium Interlayer Anchoring TiO2 and MAPbI3 Enhances Trap Passivation and Device Stability in Perovskite Solar Cells

Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications

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Product

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About

Strong ferroelectric polarization of CH₃NH₃GeI₃ with high-absorption and mobility transport anisotropy: theoretical study

A Biopolymer Heparin Sodium Interlayer Anchoring TiO₂ and MAPbI₃ Enhances Trap Passivation and Device Stability in Perovskite Solar Cells

Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH₃NH₃GeI₃ for Photovoltaic Applications